2-ethyl-8-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 417219
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCc1n[nH]c(=O)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H24N4O3/c1-2-20-12-17(11-16(20)24)7-9-21(10-8-17)15(23)6-4-13-3-5-14(22)19-18-13/h3,5H,2,4,6-12H2,1H3,(H,19,22)
• InChIKey: TYOWYVSFRAFSAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 10.502823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0348471
• LogD (pH = 7.4): -1.0351462
• Log P: -1.0348427
• 摩尔折射率: 90.256 cm^3
• 极化性: 34.018707 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.55
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4